OSADHI - Online Structural and Analytics based Database for Herbs of India

  • Home
  • About
  • Features
  • Search
    • Name
    • Therapeutics
    • Family
    • Phytochemicals
    • Natural Product Classes
  • Team
  • Contact

Chemoinformaics analysis of Dihydroalantolactone


Physiochemical Properties
Molecular Weight 234.339 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 16
Exact Molecular Weight 234.162 nRing 3
Solubility: LogS -4.045 nHRing 1
Solubility: LogP 3.676 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 41.3234
nHD 0 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.475
Synth 4.366
Natural Product Likeliness 2.632
NR-PPAR-gamma 0.024
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.021
Pgp-sub 0
HIA 0.004
CACO-2 -4.609
Distribution
MDCK 0.0000204
BBB 0.895
PPB 0.824072
VDSS 1.484
Metabolism
FU 0.21384
CYP1A2-inh 0.08
CYP1A2-sub 0.576
CYP2c19-inh 0.12
CYP2c19-sub 0.899
CYP2c9-inh 0.08
CYP2c9-sub 0.151
CYP2d6-inh 0.025
CYP2d6-sub 0.279
CYP3a4-inh 0.784
CYP3a4-sub 0.658
Excretion
CL 8.77
T12 0.051
Toxicity
hERG 0.004
Ames 0.048
ROA 0.52
SkinSen 0.029
Carcinogencity 0.54
EI 0.036
Respiratory 0.963
NR-Aromatase 0.121
Antiviral Prediction
Antiviral Yes
Prediction 0.883559
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

  • Molecular Property Diagnostic Suite (MPDS)
  • North East India Medicinal Plant Database (NEI-MPDB)
  • Aromatic–Aromatic Interactions Database (A2ID)
  • Cation Aromatic Database (CAD)

Useful Links

  • CSIR-NEIST
  • CSIR
  • More Links

© Copyrights CSIR-NEIST. All rights reserved.